4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole

C20H26N4O3 — CID 73387383

IUPAC4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(-c2nc(CN3CCN(C4CCCCC4)CC3)co2)c1
InChIInChI=1S/C20H26N4O3/c25-24(26)19-8-4-5-16(13-19)20-21-17(15-27-20)14-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h4-5,8,13,15,18H,1-3,6-7,9-12,14H2
InChIKeyZLFKENIDOAHYJB-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.70
Rot. Bonds5

About 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole

4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole (PubChem CID 73387383) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole
PubChem CID73387383
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole
SMILESO=[N+]([O-])c1cccc(-c2nc(CN3CCN(C4CCCCC4)CC3)co2)c1
InChIInChI=1S/C20H26N4O3/c25-24(26)19-8-4-5-16(13-19)20-21-17(15-27-20)14-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h4-5,8,13,15,18H,1-3,6-7,9-12,14H2
InChIKeyZLFKENIDOAHYJB-UHFFFAOYSA-N
XLogP3.70
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-4-[(4-cyclohexylpiperazin-1-yl)methyl]-1,3-oxazole
CID 73387385
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-fluorophenyl)-1,3-oxazole
CID 73387192
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(2-nitrophenyl)-1,3-thiazole
CID 73387603
[1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanol
CID 60768867
1-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpiperidin-4-amine
CID 119923250
1-cyclohexyl-3-(3-nitrophenyl)pyrazol-4-amine
CID 83208290
5-(3-nitrophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342700
2-(3-chlorophenyl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 43348646
4-[(4-cyclohexylpiperazin-1-yl)methyl]-1,3-oxazole
CID 171700812
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915497

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole?
The IUPAC name of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole (CID 73387383) is 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole is O=[N+]([O-])c1cccc(-c2nc(CN3CCN(C4CCCCC4)CC3)co2)c1.
What is the InChIKey of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole?
The InChIKey is ZLFKENIDOAHYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-24(26)19-8-4-5-16(13-19)20-21-17(15-27-20)14-22-9-11-23(12-10-22)18-6-2-1-3-7-18/h4-5,8,13,15,18H,1-3,6-7,9-12,14H2.
What are the key properties of 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole?
4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole has a molecular weight of 370.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylpiperazin-1-yl)methyl]-2-(3-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 73387383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).